Receptor
PDB id Resolution Class Description Source Keywords
5UIM 2.2 Å EC: 2.-.-.- X-RAY STRUCTURE OF THE FDTF N-FORMYLTRANSFERASE FROM SALMONE ENTERIC O60 IN COMPLEX WITH FOLINIC ACID AND TDP-QUI3N SALMONELLA CHOLERAESUIS ANKYRIN REPEAT LIPOPOLYSACCHARIDE O-ANTIGEN TRANSFERASE
Ref.: MOLECULAR ARCHITECTURE OF AN N-FORMYLTRANSFERASE FR SALMONELLA ENTERICA O60. J. STRUCT. BIOL. V. 200 267 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
T3Q A:402;
A:401;
B:402;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
547.345 C16 H27 N3 O14 P2 C[C@@...
K B:405;
 Part of Protein;
 none;
 submit data
39.098 K [K+]
TYD B:403;
 Valid;
 none;
 submit data
402.188 C10 H16 N2 O11 P2 CC1=C...
FON B:401;
 Valid;
 none;
 submit data
473.439 C20 H23 N7 O7 c1cc(...
NA B:406;
B:404;
A:403;
A:404;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UIJ 1.9 Å EC: 2.-.-.- X-RAY STRUCTURE OF THE FDTF N-FORMYLTRANSFERASE FROM SALMONE ENTERIC O60 IN COMPLEX WITH TDP SALMONELLA CHOLERAESUIS ANKYRIN O-ANTIGEN LIPOPOLYSACCHARIDE TRANSFERASE
Ref.: MOLECULAR ARCHITECTURE OF AN N-FORMYLTRANSFERASE FR SALMONELLA ENTERICA O60. J. STRUCT. BIOL. V. 200 267 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 5UIM - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
2 5UIK - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
3 5UIL - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
4 5UIJ - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
5 5UIN - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4XCZ - FON C20 H23 N7 O7 c1cc(ccc1C....
2 4XD1 - FON C20 H23 N7 O7 c1cc(ccc1C....
3 4XD0 - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
4 5UIM - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
5 5UIK - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
6 5UIL - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
7 5UIJ - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
8 5UIN - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4XCZ - FON C20 H23 N7 O7 c1cc(ccc1C....
2 4XD1 - FON C20 H23 N7 O7 c1cc(ccc1C....
3 4XD0 - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
4 5UIM - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
5 5UIK - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
6 5UIL - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
7 5UIJ - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
8 5UIN - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: T3Q; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 T3F 1 1
2 T3Q 1 1
3 18T 0.840909 0.973333
4 TRH 0.840909 0.973333
5 1JB 0.840909 0.973333
6 0FX 0.804348 1
7 MMF 0.784946 0.973684
8 QDM 0.768421 0.935897
9 FNF 0.760417 0.986667
10 1YF 0.760417 0.986667
11 T46 0.71875 0.973333
12 0N2 0.71875 0.986842
13 4TG 0.717172 0.986667
14 DAU 0.715789 0.947368
15 TDX 0.705263 0.96
16 FUH 0.701923 0.973684
17 QUH 0.701923 0.973684
18 3R2 0.6875 0.935065
19 TTP 0.674157 0.907895
20 DWN 0.673469 0.973684
21 TYD 0.666667 0.907895
22 3YN 0.64 0.947368
23 TLO 0.628866 0.909091
24 AKM 0.625 0.949367
25 JHZ 0.625 0.948718
26 TMP 0.609195 0.894737
27 TQP 0.598361 0.879518
28 7SG 0.598361 0.879518
29 9RC 0.574257 0.802326
30 T4K 0.568 0.891566
31 T5K 0.568 0.891566
32 TTP MG 0.5625 0.881579
33 T5A 0.521008 0.879518
34 TBD 0.515464 0.873418
35 3DR DT DT DT DT DT 0.491228 0.896104
36 0DN 0.488636 0.779221
37 LLT 0.482759 0.815789
38 THM 0.482759 0.815789
39 AZD 0.471154 0.851852
40 NYM 0.46875 0.921053
41 ATY 0.466019 0.909091
42 THP 0.463918 0.881579
43 UFP 0.463158 0.825
44 4TA 0.460317 0.845238
45 TPE 0.455357 0.910256
46 FDM 0.453608 0.8375
47 T3P 0.446809 0.857143
48 5HU 0.443299 0.883117
49 BRU 0.443299 0.825
50 DUT 0.441176 0.868421
51 ATM 0.441176 0.839506
52 D3T 0.441176 0.883117
53 5IU 0.438776 0.825
54 DT ME6 DT 0.435484 0.8625
55 TXS 0.43299 0.7625
56 DUD 0.43 0.868421
57 AWU 0.427273 0.893333
58 BVP 0.427184 0.858974
59 T3S 0.424242 0.78481
60 ABT 0.40708 0.831325
61 DCP 0.40566 0.835443
62 2DT 0.402062 0.87013
Ligand no: 2; Ligand: TYD; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 TYD 1 1
2 TTP 0.884058 1
3 TMP 0.80597 0.985714
4 TLO 0.716049 0.945205
5 TTP MG 0.701299 0.943662
6 DAU 0.694118 0.932432
7 9RC 0.686747 0.829268
8 1JB 0.682353 0.932432
9 TRH 0.682353 0.932432
10 18T 0.682353 0.932432
11 3R2 0.682353 0.92
12 TDX 0.682353 0.945205
13 ATY 0.670886 0.945205
14 T3Q 0.666667 0.907895
15 DWN 0.666667 0.907895
16 3YN 0.666667 0.932432
17 T3F 0.666667 0.907895
18 TBD 0.662338 0.958904
19 T46 0.659091 0.932432
20 0N2 0.659091 0.896104
21 AZD 0.654321 0.907895
22 MMF 0.651685 0.907895
23 0FX 0.651685 0.907895
24 THM 0.641791 0.873239
25 LLT 0.641791 0.873239
26 QDM 0.637363 0.896104
27 JHZ 0.630435 0.884615
28 AKM 0.630435 0.886076
29 FNF 0.630435 0.92
30 1YF 0.630435 0.92
31 4TG 0.623656 0.92
32 DUD 0.61039 0.957143
33 0DN 0.6 0.833333
34 UFP 0.6 0.905405
35 QUH 0.58 0.907895
36 FUH 0.58 0.907895
37 T5A 0.572816 0.841463
38 BRU 0.571429 0.905405
39 5HU 0.571429 0.971831
40 FDM 0.564103 0.918919
41 5IU 0.564103 0.905405
42 NYM 0.564103 0.958333
43 T3P 0.56 0.943662
44 THP 0.556962 0.971429
45 ATM 0.542169 0.894737
46 D3T 0.542169 0.971831
47 DUT 0.542169 0.957143
48 3DR DT DT DT DT DT 0.540816 0.905405
49 TXS 0.538462 0.789474
50 YYY 0.536585 0.891892
51 T3S 0.525 0.789474
52 BVP 0.52381 0.944444
53 ABT 0.521739 0.884615
54 D4D 0.506024 0.928571
55 TQP 0.504274 0.864198
56 7SG 0.504274 0.864198
57 2DT 0.5 0.957747
58 T4K 0.5 0.853659
59 DT ME6 DT 0.5 0.87013
60 T5K 0.5 0.853659
61 TPE 0.5 0.894737
62 4TA 0.486486 0.807229
63 DCP 0.477273 0.891892
64 8DD 0.473118 0.8125
65 UMP 0.469136 0.942857
66 AZZ 0.469136 0.779221
67 DU 0.469136 0.942857
68 8GD 0.467391 0.829268
69 5CM 0.458824 0.918919
70 F6G 0.455556 0.855263
71 WMJ 0.452632 0.761905
72 D4T 0.449438 0.928571
73 DUP 0.449438 0.930556
74 6U4 0.447917 0.848101
75 ADS THS THS THS 0.444444 0.758621
76 DDN 0.439024 0.942857
77 3DT 0.428571 0.835616
78 UC5 0.425287 0.943662
79 ID2 0.423077 0.8
80 DT MA7 DT 0.420635 0.797619
81 8DG 0.418367 0.829268
82 DUT MG 0.417582 0.901408
83 DUN 0.41573 0.930556
84 O5W 0.411765 0.821429
85 5GW 0.410526 0.878378
86 DCM 0.406977 0.878378
87 DC 0.406977 0.878378
88 BUP 0.402174 0.842105
89 74X 0.4 0.732558
90 D4M 0.4 0.914286
91 74W 0.4 0.732558
Ligand no: 3; Ligand: FON; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 FON 1 1
2 FFO 0.683168 1
3 TLL 0.663551 0.931507
4 C2F 0.550459 0.957747
5 THF 0.536364 0.943662
6 MHF 0.535714 0.881579
7 DHF 0.523364 0.926471
8 THG 0.518182 0.926471
9 1YJ 0.518182 0.926471
10 THH 0.486726 0.8
11 21V 0.469027 0.847222
12 DDF 0.469027 0.847222
13 FGD 0.463636 0.785714
14 GUE 0.461538 0.917808
15 DZF 0.447368 0.788732
16 FOL 0.447368 0.802817
17 TMF 0.428571 0.866667
18 9L9 0.420561 0.855072
19 LYA 0.415929 0.72973
20 MEF 0.413223 0.881579
21 1YA 0.413223 0.970588
22 83A 0.40678 0.77027
Similar Ligands (3D)
Ligand no: 1; Ligand: T3Q; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: TYD; Similar ligands found: 40
No: Ligand Similarity coefficient
1 UDP 0.9699
2 CDP 0.9611
3 GDP 0.9414
4 CDP MG 0.9413
5 ADP 0.9340
6 DAT 0.9300
7 DGI 0.9247
8 UDP UDP 0.9200
9 ADX 0.9182
10 ADP MG 0.9170
11 M33 0.9169
12 IDP 0.9166
13 AN2 0.9163
14 CA0 0.9151
15 GNH 0.9138
16 CUU 0.9101
17 AP2 0.9086
18 A12 0.9086
19 GCQ 0.9079
20 0RC 0.9061
21 M7G 0.9023
22 G8D 0.9005
23 QBT 0.8918
24 FZQ 0.8779
25 7XL 0.8744
26 DCP MG 0.8710
27 UTP 0.8698
28 C 0.8676
29 CTP 0.8658
30 C5P 0.8626
31 U5P 0.8621
32 AMP 0.8615
33 CAR 0.8608
34 523 0.8608
35 UP6 0.8582
36 9L3 0.8571
37 2KH 0.8564
38 H2U 0.8554
39 DOC 0.8546
40 FN5 0.8545
Ligand no: 3; Ligand: FON; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UIJ; Ligand: TYD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5uij.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5UIJ; Ligand: TYD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5uij.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5UIJ; Ligand: TYD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5uij.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5UIJ; Ligand: TYD; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 5uij.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 3DCJ THH 25.1163
2 6V2T FOL 27.7154
3 6V2T FOL 27.7154
4 5VYQ FON 28.6275
5 4YFY 1YJ 29.5276
6 4YFY 1YJ 29.5276
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